(E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one

C23H23F3N2O3 — CID 155527529

IUPAC(E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCN1CCN(C(=O)COc2ccc(C(=O)/C=C/c3ccccc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H23F3N2O3/c1-27-12-14-28(15-13-27)22(30)16-31-19-9-6-18(7-10-19)21(29)11-8-17-4-2-3-5-20(17)23(24,25)26/h2-11H,12-16H2,1H3/b11-8+
InChIKeyLEXYWKGISNTGKV-DHZHZOJOSA-N
MW432.44 g/mol
LogP3.75
Rot. Bonds6

About (E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 155527529) has the molecular formula C23H23F3N2O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is (E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID155527529
Molecular FormulaC23H23F3N2O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Name(E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCN1CCN(C(=O)COc2ccc(C(=O)/C=C/c3ccccc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H23F3N2O3/c1-27-12-14-28(15-13-27)22(30)16-31-19-9-6-18(7-10-19)21(29)11-8-17-4-2-3-5-20(17)23(24,25)26/h2-11H,12-16H2,1H3/b11-8+
InChIKeyLEXYWKGISNTGKV-DHZHZOJOSA-N
XLogP3.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-phenylprop-2-en-1-one;hydrochloride
CID 155554404
(E)-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride
CID 71812184
(E)-1-(4-methoxyphenyl)-3-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-en-1-one
CID 5466905
(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one
CID 7945649
(E)-3-(2,3-dimethoxyphenyl)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-en-1-one
CID 8814776
methyl 2-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]phenoxy]acetate
CID 60601226
2-oxo-2-[4-[2-oxo-2-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethoxy]phenyl]acetic acid
CID 19004491
3-(2-methoxyphenyl)-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-en-1-one
CID 176732211
2-phenoxy-1-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethanone
CID 59382114
(E)-1-(3-methoxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 90228087
2-phenoxy-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 110364837
2-[4-(methylamino)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 54909269

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 155527529) is (E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one is CN1CCN(C(=O)COc2ccc(C(=O)/C=C/c3ccccc3C(F)(F)F)cc2)CC1.
What is the InChIKey of (E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is LEXYWKGISNTGKV-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c1-27-12-14-28(15-13-27)22(30)16-31-19-9-6-18(7-10-19)21(29)11-8-17-4-2-3-5-20(17)23(24,25)26/h2-11H,12-16H2,1H3/b11-8+.
What are the key properties of (E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 432.44 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 155527529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).